Molecule ID: mol1975
SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChI: InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.64 | AttenGpKa training set | 0 » -1 |
| 2.72 | OCHEM | 0 » -1 |
| 2.72 | OCHEM | 0 » -1 |
| 2.72 | OCHEM | 0 » -1 |
| 2.74 | OCHEM | 0 » -1 |
| 2.74 | OCHEM | 0 » -1 |
| 2.75 | OCHEM | 0 » -1 |
| 2.76 | QSARToolbox | 0 » -1 |
| 2.76 | QSARToolbox | 0 » -1 |
| 2.80 | Baltruschat ChEMBL | 0 » -1 |
| 3.04 | QSARToolbox | 0 » -1 |
| 3.04 | QSARToolbox | 0 » -1 |
| 3.32 | OCHEM | 0 » -1 |
| 3.32 | Hunt | 0 » -1 |